(E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide

C32H33N7O3 — CID 134131929

IUPAC(E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide
SMILESCCOc1cc2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2cc1NC(=O)/C=C/CN1CCOCC1
InChIInChI=1S/C32H33N7O3/c1-2-42-30-19-27-26(18-28(30)37-31(40)9-6-12-38-13-15-41-16-14-38)32(34-22-33-27)36-25-10-11-29-24(17-25)20-35-39(29)21-23-7-4-3-5-8-23/h3-11,17-20,22H,2,12-16,21H2,1H3,(H,37,40)(H,33,34,36)/b9-6+
InChIKeyWPKVIBFJECQBCV-RMKNXTFCSA-N
MW563.66 g/mol
LogP5.00
Rot. Bonds10

About (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide

(E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide (PubChem CID 134131929) has the molecular formula C32H33N7O3 and a molecular weight of 563.66 g/mol. Its IUPAC name is (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide
PubChem CID134131929
Molecular FormulaC32H33N7O3
Molecular Weight563.66 g/mol
Exact Mass563.26
IUPAC Name(E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide
SMILESCCOc1cc2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2cc1NC(=O)/C=C/CN1CCOCC1
InChIInChI=1S/C32H33N7O3/c1-2-42-30-19-27-26(18-28(30)37-31(40)9-6-12-38-13-15-41-16-14-38)32(34-22-33-27)36-25-10-11-29-24(17-25)20-35-39(29)21-23-7-4-3-5-8-23/h3-11,17-20,22H,2,12-16,21H2,1H3,(H,37,40)(H,33,34,36)/b9-6+
InChIKeyWPKVIBFJECQBCV-RMKNXTFCSA-N
XLogP5.00
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.66
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide with MolForge

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Related Compounds

Lazertinib
CID 121269225
TX1-85-1
CID 78243752
N-(1-Benzyl-1H-indazol-5-yl)-6,7-dimethoxyquinazolin-4-amine
CID 44279443
1-(3-Tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-quinolin-7-yloxyphenyl)urea
CID 134294503
N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide
CID 142735680
Pdgfr-IN-1
CID 156704693
(R)-1-morpholino-2-(4-(1-(pyridin-2-ylmethyl)-1H-indazol-5-ylamino)quinazolin-5-yloxy)propan-1-one
CID 16036788
(R)-N,N-dimethyl-2-(4-(1-(pyridin-2-ylmethyl)-1H-indazol-5-ylamino)quinazolin-5-yloxy)propanamide
CID 16116961
4-N-(1H-indazol-6-yl)-2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine
CID 156704697
(E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 134154754
N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide
CID 155524215
N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide
CID 155527677

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide?
The IUPAC name of (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide (CID 134131929) is (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide.
What is the SMILES notation for (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide?
The canonical SMILES for (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide is CCOc1cc2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2cc1NC(=O)/C=C/CN1CCOCC1.
What is the InChIKey of (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide?
The InChIKey is WPKVIBFJECQBCV-RMKNXTFCSA-N. The full InChI is InChI=1S/C32H33N7O3/c1-2-42-30-19-27-26(18-28(30)37-31(40)9-6-12-38-13-15-41-16-14-38)32(34-22-33-27)36-25-10-11-29-24(17-25)20-35-39(29)21-23-7-4-3-5-8-23/h3-11,17-20,22H,2,12-16,21H2,1H3,(H,37,40)(H,33,34,36)/b9-6+.
What are the key properties of (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide?
(E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide has a molecular weight of 563.66 g/mol, XLogP of 5.00, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide is sourced from PubChem (CID 134131929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).